Structure of PDB 1dmj Chain A Binding Site BS03

Receptor Information
>1dmj Chain A (length=416) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPKFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRKLQTRPS
PGPPPAEQLLSQARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYH
LRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNH
IKYATNRGNLRSAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGD
PANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVP
LEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGT
RNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAAVEINLAVLHSFQLAK
VTIVDHHAATVSFMKHLDNEQKARGGCPADWAWIVPPISGSLTPVFHQEM
VNYILSPAFRYQPDPW
Ligand information
Ligand IDAP4
InChIInChI=1S/C8H9N5O3/c9-7-11-5-4(6(14)12-7)13-3(1-10-5)2-16-8(13)15/h3H,1-2H2,(H4,9,10,11,12,14)/t3-/m1/s1
InChIKeyXAZOBOCYEGBXHD-GSVOUGTGSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC1=NC2=C(N3[CH](CN2)COC3=O)C(=O)N1
ACDLabs 10.04O=C1C3=C(N=C(N)N1)NCC2N3C(=O)OC2
OpenEye OEToolkits 1.5.0C1C2COC(=O)N2C3=C(N1)N=C(NC3=O)N
OpenEye OEToolkits 1.5.0C1[C@@H]2COC(=O)N2C3=C(N1)N=C(NC3=O)N
CACTVS 3.341NC1=NC2=C(N3[C@H](CN2)COC3=O)C(=O)N1
FormulaC8 H9 N5 O3
Name7-AMINO-3,3A,4,5-TETRAHYDRO-8H-2-OXA-5,6,8,9B-TETRAAZA-CYCLOPENTA[A]NAPHTHALENE-1,9-DIONE;
5,6-CYCLIC-TETRAHYDROPTERIDINE
ChEMBL
DrugBankDB03332
ZINCZINC000012503472
PDB chain1dmj Chain A Residue 1650 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1dmj Structural basis for pterin antagonism in nitric-oxide synthase. Development of novel 4-oxo-pteridine antagonists of (6R)-5,6,7,8-tetrahydrobiopterin
Resolution2.35 Å
Binding residue
(original residue number in PDB)		R367 A448 W449
Binding residue
(residue number reindexed from 1)		R301 A382 W383
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C186 R189 W358 E363
Catalytic site (residue number reindexed from 1) C120 R123 W292 E297
Enzyme Commision number 1.14.13.39: nitric-oxide synthase (NADPH).
Gene Ontology
Molecular Function
GO:0004517 nitric-oxide synthase activity
Biological Process
GO:0006809 nitric oxide biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:1dmj, PDBe:1dmj, PDBj:1dmj
PDBsum1dmj
PubMed11590164
UniProtP29473|NOS3_BOVIN Nitric oxide synthase 3 (Gene Name=NOS3)

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